4-Fluoro-3-methylbenzonitrile

C₈H₆FNCAS 185147-08-4135.14 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₈H₆FN
Molar mass: 135.14 g/mol
Exact mass: 135.0484 Da
logP: 2.01Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled11.1% of notifiers
H302 Harmful if swallowed88.9% of notifiers
H312 Harmful in contact with skin88.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H332 Harmful if inhaled88.9% of notifiers
H335 May cause respiratory irritation44.4% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

185147-08-4

SMILES

Cc1cc(C#N)ccc1F

InChIKey

ZMEAHKIIWJDJFT-UHFFFAOYSA-N

InChI

InChI=1S/C8H6FN/c1-6-4-7(5-10)2-3-8(6)9/h2-4H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Benzonitrile, 4-fluoro-3-methyl-

Work with 4-Fluoro-3-methylbenzonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,4-Dimethylbenzonitrile22884-95-364 % similar 3,4-Difluorobenzonitrile64248-62-064 % similar 3-Chloro-4-fluorobenzonitrile117482-84-556 % similar 4-Bromo-3-methylbenzonitrile41963-20-656 % similar 4-Amino-3-methylbenzonitrile78881-21-756 % similar 3-Bromo-4-fluorobenzonitrile79630-23-256 % similar 3-Amino-4-fluorobenzonitrile859855-53-156 % similar 3-Fluoro-4-iodobenzonitrile887266-99-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Fluoro-2-methylbenzonitrile147754-12-9 3-Fluoro-4-methylbenzonitrile170572-49-3 3-Fluoro-2-methylbenzonitrile185147-06-2 2-Fluoro-6-methylbenzonitrile198633-76-0 3-Fluoro-5-methylbenzonitrile216976-30-6 2-Fluorobenzeneacetonitrile326-62-5 4-Fluoroindole387-43-9 7-Fluoro-1H-indole387-44-0

Elsewhere

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